2-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]ethyl carbonochloridate

C15H12ClN3O4 — CID 19996273

IUPAC2-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]ethyl carbonochloridate
SMILESO=C(Cl)OCCOc1ccc(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C15H12ClN3O4/c16-15(21)23-8-7-22-10-5-6-14(20)13(9-10)19-17-11-3-1-2-4-12(11)18-19/h1-6,9,20H,7-8H2
InChIKeyFJMVSEWKGXBCHK-UHFFFAOYSA-N
MW333.73 g/mol
LogP2.88
Rot. Bonds5

About 2-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]ethyl carbonochloridate

2-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]ethyl carbonochloridate (PubChem CID 19996273) has the molecular formula C15H12ClN3O4 and a molecular weight of 333.73 g/mol. Its IUPAC name is 2-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]ethyl carbonochloridate.

Molecular Properties

Compound Name2-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]ethyl carbonochloridate
PubChem CID19996273
Molecular FormulaC15H12ClN3O4
Molecular Weight333.73 g/mol
Exact Mass333.05
IUPAC Name2-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]ethyl carbonochloridate
SMILESO=C(Cl)OCCOc1ccc(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C15H12ClN3O4/c16-15(21)23-8-7-22-10-5-6-14(20)13(9-10)19-17-11-3-1-2-4-12(11)18-19/h1-6,9,20H,7-8H2
InChIKeyFJMVSEWKGXBCHK-UHFFFAOYSA-N
XLogP2.88
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.73
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]propyl 2-hydroxybut-2-enoate
CID 67847766
4-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]butyl 2-methylprop-2-enoate
CID 171768656
2-[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]ethyl 2-methylprop-2-enoate
CID 23454979
2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylpropanoate
CID 20700804
6-propanoyloxyhexyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate
CID 171768345
2-(benzotriazol-2-yl)-4-[[3-(benzotriazol-2-yl)-4-hydroxyphenyl]methyl]phenol
CID 20596233
3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propyl but-2-enoate
CID 57163984
4-(2-methylprop-2-enoyloxy)butyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate
CID 171768525
2-(benzotriazol-2-yl)-4-buta-1,3-diynoxyphenol
CID 135193692
[3-(benzotriazol-2-yl)-4-hydroxyphenyl]methanesulfonic acid
CID 139877706
2-(benzotriazol-2-yl)-4-phosphanylphenol
CID 175937405
2H-benzotriazole;2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 160643986

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]ethyl carbonochloridate?
The IUPAC name of 2-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]ethyl carbonochloridate (CID 19996273) is 2-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]ethyl carbonochloridate.
What is the SMILES notation for 2-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]ethyl carbonochloridate?
The canonical SMILES for 2-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]ethyl carbonochloridate is O=C(Cl)OCCOc1ccc(O)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of 2-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]ethyl carbonochloridate?
The InChIKey is FJMVSEWKGXBCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O4/c16-15(21)23-8-7-22-10-5-6-14(20)13(9-10)19-17-11-3-1-2-4-12(11)18-19/h1-6,9,20H,7-8H2.
What are the key properties of 2-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]ethyl carbonochloridate?
2-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]ethyl carbonochloridate has a molecular weight of 333.73 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]ethyl carbonochloridate is sourced from PubChem (CID 19996273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).